Chemical Components in the PDB

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BAN : Summary

Code

BAN

One-letter code

X

Molecule name

HONH-BENZYLMALONYL-L-ALANYLGLYCINE-P-NITROANILIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N-[(2S)-2-benzyl-3-(hydroxyamino)-3-oxopropanoyl]-L-alanyl-N-(4-nitrophenyl)glycinamide
OpenEye OEToolkits 1.5.0 N-hydroxy-N'-[(2S)-1-[[2-[(4-nitrophenyl)amino]-2-oxo-ethyl]amino]-1-oxo-propan-2-yl]-2-(phenylmethyl)propanediamide

Formula

C21 H23 N5 O7

Formal charge

0

Molecular weight

457.437 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)[N+]([O-])=O)CNC(=O)C(NC(=O)C(C(=O)NO)Cc2ccccc2)C
SMILES CACTVS 3.341 C[CH](NC(=O)[CH](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)[C@H](Cc1ccccc1)C(=O)NO)C(=O)NCC(=O)Nc2ccc(cc2)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)NCC(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)C(Cc2ccccc2)C(=O)NO

IUPAC InChI

InChI=1S/C21H23N5O7/c1-13(23-20(29)17(21(30)25-31)11-14-5-3-2-4-6-14)19(28)22-12-18(27)24-15-7-9-16(10-8-15)26(32)33/h2-10,13,17,31H,11-12H2,1H3,(H,22,28)(H,23,29)(H,24,27)(H,25,30)/t13-,17-/m0/s1

IUPAC InChI key

TZWQPWGUQCSKDW-GUYCJALGSA-N
BAN

wwPDB Information

Atom count

56 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned